2-(4-chlorophenyl)-4-(dimethylamino)-2-pyridin-2-ylbutanenitrile;hydrochloride

C17H19Cl2N3 — CID 163339067

IUPAC2-(4-chlorophenyl)-4-(dimethylamino)-2-pyridin-2-ylbutanenitrile;hydrochloride
SMILESCN(C)CCC(C#N)(c1ccc(Cl)cc1)c1ccccn1.Cl
InChIInChI=1S/C17H18ClN3.ClH/c1-21(2)12-10-17(13-19,16-5-3-4-11-20-16)14-6-8-15(18)9-7-14;/h3-9,11H,10,12H2,1-2H3;1H
InChIKeyPMJQCXXIWRUILE-UHFFFAOYSA-N
MW336.27 g/mol
LogP3.92
Rot. Bonds5

About 2-(4-chlorophenyl)-4-(dimethylamino)-2-pyridin-2-ylbutanenitrile;hydrochloride

2-(4-chlorophenyl)-4-(dimethylamino)-2-pyridin-2-ylbutanenitrile;hydrochloride (PubChem CID 163339067) has the molecular formula C17H19Cl2N3 and a molecular weight of 336.27 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-4-(dimethylamino)-2-pyridin-2-ylbutanenitrile;hydrochloride.

Molecular Properties

Compound Name2-(4-chlorophenyl)-4-(dimethylamino)-2-pyridin-2-ylbutanenitrile;hydrochloride
PubChem CID163339067
Molecular FormulaC17H19Cl2N3
Molecular Weight336.27 g/mol
Exact Mass335.10
IUPAC Name2-(4-chlorophenyl)-4-(dimethylamino)-2-pyridin-2-ylbutanenitrile;hydrochloride
SMILESCN(C)CCC(C#N)(c1ccc(Cl)cc1)c1ccccn1.Cl
InChIInChI=1S/C17H18ClN3.ClH/c1-21(2)12-10-17(13-19,16-5-3-4-11-20-16)14-6-8-15(18)9-7-14;/h3-9,11H,10,12H2,1-2H3;1H
InChIKeyPMJQCXXIWRUILE-UHFFFAOYSA-N
XLogP3.92
TPSA39.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.27
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-4-(dimethylamino)-2-pyridin-2-ylbutanenitrile;hydrochloride?
The IUPAC name of 2-(4-chlorophenyl)-4-(dimethylamino)-2-pyridin-2-ylbutanenitrile;hydrochloride (CID 163339067) is 2-(4-chlorophenyl)-4-(dimethylamino)-2-pyridin-2-ylbutanenitrile;hydrochloride.
What is the SMILES notation for 2-(4-chlorophenyl)-4-(dimethylamino)-2-pyridin-2-ylbutanenitrile;hydrochloride?
The canonical SMILES for 2-(4-chlorophenyl)-4-(dimethylamino)-2-pyridin-2-ylbutanenitrile;hydrochloride is CN(C)CCC(C#N)(c1ccc(Cl)cc1)c1ccccn1.Cl.
What is the InChIKey of 2-(4-chlorophenyl)-4-(dimethylamino)-2-pyridin-2-ylbutanenitrile;hydrochloride?
The InChIKey is PMJQCXXIWRUILE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3.ClH/c1-21(2)12-10-17(13-19,16-5-3-4-11-20-16)14-6-8-15(18)9-7-14;/h3-9,11H,10,12H2,1-2H3;1H.
What are the key properties of 2-(4-chlorophenyl)-4-(dimethylamino)-2-pyridin-2-ylbutanenitrile;hydrochloride?
2-(4-chlorophenyl)-4-(dimethylamino)-2-pyridin-2-ylbutanenitrile;hydrochloride has a molecular weight of 336.27 g/mol, XLogP of 3.92, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-4-(dimethylamino)-2-pyridin-2-ylbutanenitrile;hydrochloride is sourced from PubChem (CID 163339067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).